data_PRDCC_000705
# 
_chem_comp.id                                    PRD_000705 
_chem_comp.name                                  "MICROGININ FR1" 
_chem_comp.formula                               "C38 H57 N5 O9" 
_chem_comp.formula_weight                        727.887 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_000705 N1  N1  N 0 1 N N N 65.987 53.317 18.599 3.965  -1.950 0.065  ALA 1 N    polymer     1 1 1   ? ? ? 
PRD_000705 C1  C1  C 0 1 N N S 67.068 52.697 19.351 2.673  -2.320 -0.517 ALA 1 CA   polymer     1 1 2   ? ? ? 
PRD_000705 C2  C2  C 0 1 N N N 66.584 52.260 20.717 1.803  -1.095 -0.630 ALA 1 C    polymer     1 1 3   ? ? ? 
PRD_000705 O1  O1  O 0 1 N N N 65.872 53.030 21.356 2.221  -0.018 -0.259 ALA 1 O    polymer     1 1 4   ? ? ? 
PRD_000705 C3  C3  C 0 1 N N N 68.264 53.685 19.519 1.986  -3.353 0.379  ALA 1 CB   polymer     1 1 5   ? ? ? 
PRD_000705 N2  N2  N 0 1 N N N 66.997 51.053 21.142 0.560  -1.195 -1.142 MLE 2 N    polymer     1 1 6   ? ? ? 
PRD_000705 C4  C4  C 0 1 N N N 67.881 50.248 20.258 0.055  -2.495 -1.589 MLE 2 CN   polymer     1 1 7   ? ? ? 
PRD_000705 C5  C5  C 0 1 N N S 66.574 50.583 22.499 -0.285 -0.004 -1.251 MLE 2 CA   polymer     1 1 8   ? ? ? 
PRD_000705 C6  C6  C 0 1 N N N 65.914 49.207 22.423 -0.728 0.176  -2.704 MLE 2 CB   polymer     1 1 9   ? ? ? 
PRD_000705 C7  C7  C 0 1 N N N 64.640 49.298 21.507 0.499  0.429  -3.583 MLE 2 CG   polymer     1 1 10  ? ? ? 
PRD_000705 C8  C8  C 0 1 N N N 63.896 47.958 21.503 0.072  0.481  -5.052 MLE 2 CD1  polymer     1 1 11  ? ? ? 
PRD_000705 C9  C9  C 0 1 N N N 63.657 50.412 21.916 1.141  1.761  -3.192 MLE 2 CD2  polymer     1 1 12  ? ? ? 
PRD_000705 C10 C10 C 0 1 N N N 67.761 50.782 23.513 -1.499 -0.167 -0.373 MLE 2 C    polymer     1 1 13  ? ? ? 
PRD_000705 O2  O2  O 0 1 N N N 68.881 51.107 23.084 -1.644 -1.179 0.280  MLE 2 O    polymer     1 1 14  ? ? ? 
PRD_000705 N3  N3  N 0 1 N N N 67.406 50.706 24.824 -2.424 0.812  -0.313 TYR 3 N    polymer     1 1 15  ? ? ? 
PRD_000705 C11 C11 C 0 1 N N S 68.295 51.023 26.008 -3.604 0.653  0.541  TYR 3 CA   polymer     1 1 16  ? ? ? 
PRD_000705 C12 C12 C 0 1 N N N 68.585 49.963 27.112 -4.727 1.506  0.010  TYR 3 C    polymer     1 1 17  ? ? ? 
PRD_000705 O3  O3  O 0 1 N N N 68.246 50.182 28.283 -4.558 2.181  -0.984 TYR 3 O    polymer     1 1 18  ? ? ? 
PRD_000705 C13 C13 C 0 1 N N N 67.567 52.220 26.704 -3.263 1.089  1.968  TYR 3 CB   polymer     1 1 19  ? ? ? 
PRD_000705 C14 C14 C 0 1 Y N N 66.112 51.827 26.999 -2.227 0.158  2.543  TYR 3 CG   polymer     1 1 20  ? ? ? 
PRD_000705 C15 C15 C 0 1 Y N N 65.134 52.021 26.010 -0.883 0.439  2.383  TYR 3 CD1  polymer     1 1 21  ? ? ? 
PRD_000705 C16 C16 C 0 1 Y N N 65.764 51.255 28.233 -2.622 -0.972 3.235  TYR 3 CD2  polymer     1 1 22  ? ? ? 
PRD_000705 C17 C17 C 0 1 Y N N 63.808 51.646 26.226 0.069  -0.412 2.910  TYR 3 CE1  polymer     1 1 23  ? ? ? 
PRD_000705 C18 C18 C 0 1 Y N N 64.436 50.884 28.464 -1.674 -1.826 3.764  TYR 3 CE2  polymer     1 1 24  ? ? ? 
PRD_000705 C19 C19 C 0 1 Y N N 63.457 51.075 27.466 -0.324 -1.550 3.600  TYR 3 CZ   polymer     1 1 25  ? ? ? 
PRD_000705 O4  O4  O 0 1 N N N 62.152 50.698 27.695 0.610  -2.389 4.118  TYR 3 OH   polymer     1 1 26  ? ? ? 
PRD_000705 N4  N4  N 0 1 N N N 69.262 48.853 26.800 -5.918 1.520  0.639  TYR 4 N    polymer     1 1 27  ? ? ? 
PRD_000705 C20 C20 C 0 1 N N S 69.778 48.439 25.496 -7.010 2.350  0.123  TYR 4 CA   polymer     1 1 28  ? ? ? 
PRD_000705 C21 C21 C 0 1 N N N 69.231 47.022 25.309 -6.873 3.751  0.659  TYR 4 C    polymer     1 1 29  ? ? ? 
PRD_000705 O5  O5  O 0 1 N N N 69.954 46.064 25.693 -5.958 4.029  1.397  TYR 4 O    polymer     1 1 30  ? ? ? 
PRD_000705 C22 C22 C 0 1 N N N 71.333 48.458 25.544 -8.351 1.762  0.567  TYR 4 CB   polymer     1 1 31  ? ? ? 
PRD_000705 C23 C23 C 0 1 Y N N 72.015 49.780 25.091 -8.542 0.410  -0.070 TYR 4 CG   polymer     1 1 32  ? ? ? 
PRD_000705 C24 C24 C 0 1 Y N N 71.346 51.002 25.213 -8.093 -0.727 0.576  TYR 4 CD1  polymer     1 1 33  ? ? ? 
PRD_000705 C25 C25 C 0 1 Y N N 73.317 49.766 24.559 -9.172 0.307  -1.296 TYR 4 CD2  polymer     1 1 34  ? ? ? 
PRD_000705 C26 C26 C 0 1 Y N N 71.948 52.195 24.806 -8.267 -1.968 -0.005 TYR 4 CE1  polymer     1 1 35  ? ? ? 
PRD_000705 C27 C27 C 0 1 Y N N 73.930 50.961 24.157 -9.349 -0.932 -1.882 TYR 4 CE2  polymer     1 1 36  ? ? ? 
PRD_000705 C28 C28 C 0 1 Y N N 73.242 52.183 24.279 -8.894 -2.073 -1.238 TYR 4 CZ   polymer     1 1 37  ? ? ? 
PRD_000705 O6  O6  O 0 1 N N N 73.803 53.372 23.897 -9.066 -3.293 -1.813 TYR 4 OH   polymer     1 1 38  ? ? ? 
PRD_000705 O7  O7  O 0 1 N Y N 68.079 46.930 24.814 -7.768 4.691  0.317  TYR 4 OXT  polymer     1 1 39  ? ? ? 
PRD_000705 C29 C29 C 0 1 N N N 56.186 53.380 22.603 13.659 4.533  0.476  AHY 5 C10  non-polymer 2 2 40  ? ? ? 
PRD_000705 C30 C30 C 0 1 N N N 57.197 54.535 22.725 12.255 4.206  -0.036 AHY 5 C9   non-polymer 2 2 41  ? ? ? 
PRD_000705 C31 C31 C 0 1 N N N 58.677 54.113 22.514 11.853 2.807  0.434  AHY 5 C8   non-polymer 2 2 42  ? ? ? 
PRD_000705 C32 C32 C 0 1 N N N 58.963 53.683 21.056 10.449 2.480  -0.078 AHY 5 C7   non-polymer 2 2 43  ? ? ? 
PRD_000705 C33 C33 C 0 1 N N N 60.471 53.841 20.738 10.048 1.081  0.393  AHY 5 C6   non-polymer 2 2 44  ? ? ? 
PRD_000705 C34 C34 C 0 1 N N N 60.749 53.423 19.279 8.644  0.754  -0.119 AHY 5 C5   non-polymer 2 2 45  ? ? ? 
PRD_000705 C35 C35 C 0 1 N N N 62.175 53.731 18.878 8.242  -0.646 0.351  AHY 5 C4   non-polymer 2 2 46  ? ? ? 
PRD_000705 C36 C36 C 0 1 N N R 62.560 53.051 17.541 6.838  -0.973 -0.161 AHY 5 C3   non-polymer 2 2 47  ? ? ? 
PRD_000705 N5  N5  N 0 1 N N N 61.761 53.632 16.405 6.857  -1.046 -1.628 AHY 5 N3   non-polymer 2 2 48  ? ? ? 
PRD_000705 C37 C37 C 0 1 N N R 64.031 53.364 17.241 6.386  -2.318 0.412  AHY 5 C2   non-polymer 2 2 49  ? ? ? 
PRD_000705 O8  O8  O 0 1 N N N 64.396 52.906 15.963 7.356  -3.319 0.096  AHY 5 OH2  non-polymer 2 2 50  ? ? ? 
PRD_000705 C38 C38 C 0 1 N N N 64.987 52.595 18.151 5.057  -2.698 -0.188 AHY 5 C1   non-polymer 2 2 51  ? ? ? 
PRD_000705 O9  O9  O 0 1 N N N 64.789 51.413 18.394 4.970  -3.677 -0.898 AHY 5 O    non-polymer 2 2 52  ? ? ? 
PRD_000705 H1  H1  H 0 1 N N N 66.007 54.301 18.422 4.035  -1.165 0.630  ALA 1 H    polymer     1 1 53  ? ? ? 
PRD_000705 H2  H2  H 0 1 N N N 67.431 51.812 18.807 2.830  -2.746 -1.508 ALA 1 HA   polymer     1 1 54  ? ? ? 
PRD_000705 H3  H3  H 0 1 N N N 69.067 53.196 20.089 1.829  -2.927 1.370  ALA 1 HB1  polymer     1 1 55  ? ? ? 
PRD_000705 H4  H4  H 0 1 N N N 68.642 53.975 18.528 1.024  -3.628 -0.055 ALA 1 HB2  polymer     1 1 56  ? ? ? 
PRD_000705 H5  H5  H 0 1 N N N 67.926 54.582 20.059 2.615  -4.239 0.460  ALA 1 HB3  polymer     1 1 57  ? ? ? 
PRD_000705 H6  H6  H 0 1 N N N 68.054 50.792 19.318 -0.444 -2.996 -0.759 MLE 2 HN1  polymer     1 1 58  ? ? ? 
PRD_000705 H7  H7  H 0 1 N N N 68.843 50.073 20.763 -0.654 -2.349 -2.404 MLE 2 HN2  polymer     1 1 59  ? ? ? 
PRD_000705 H8  H8  H 0 1 N N N 67.400 49.283 20.040 0.887  -3.108 -1.937 MLE 2 HN3  polymer     1 1 60  ? ? ? 
PRD_000705 H9  H9  H 0 1 N N N 65.787 51.276 22.832 0.279  0.873  -0.932 MLE 2 HA   polymer     1 1 61  ? ? ? 
PRD_000705 H10 H10 H 0 1 N N N 66.623 48.481 21.997 -1.238 -0.725 -3.043 MLE 2 HB2  polymer     1 1 62  ? ? ? 
PRD_000705 H11 H11 H 0 1 N N N 65.620 48.883 23.432 -1.407 1.026  -2.775 MLE 2 HB3  polymer     1 1 63  ? ? ? 
PRD_000705 H12 H12 H 0 1 N N N 64.980 49.504 20.481 1.219  -0.377 -3.442 MLE 2 HG   polymer     1 1 64  ? ? ? 
PRD_000705 H13 H13 H 0 0 N N N 63.007 48.033 20.859 -0.709 1.230  -5.177 MLE 2 HD11 polymer     1 1 65  ? ? ? 
PRD_000705 H14 H14 H 0 0 N N N 64.561 47.171 21.119 0.930  0.743  -5.670 MLE 2 HD12 polymer     1 1 66  ? ? ? 
PRD_000705 H15 H15 H 0 0 N N N 63.586 47.708 22.528 -0.309 -0.495 -5.354 MLE 2 HD13 polymer     1 1 67  ? ? ? 
PRD_000705 H16 H16 H 0 0 N N N 62.796 50.412 21.231 1.445  1.724  -2.146 MLE 2 HD21 polymer     1 1 68  ? ? ? 
PRD_000705 H17 H17 H 0 0 N N N 63.308 50.234 22.944 2.015  1.941  -3.818 MLE 2 HD22 polymer     1 1 69  ? ? ? 
PRD_000705 H18 H18 H 0 0 N N N 64.165 51.386 21.865 0.421  2.567  -3.333 MLE 2 HD23 polymer     1 1 70  ? ? ? 
PRD_000705 H19 H19 H 0 1 N N N 66.471 50.414 25.024 -2.308 1.621  -0.835 TYR 3 H    polymer     1 1 71  ? ? ? 
PRD_000705 H20 H20 H 0 1 N N N 69.260 51.390 25.630 -3.912 -0.392 0.544  TYR 3 HA   polymer     1 1 72  ? ? ? 
PRD_000705 H21 H21 H 0 1 N N N 68.080 52.464 27.646 -2.871 2.105  1.953  TYR 3 HB2  polymer     1 1 73  ? ? ? 
PRD_000705 H22 H22 H 0 1 N N N 67.583 53.096 26.040 -4.163 1.055  2.582  TYR 3 HB3  polymer     1 1 74  ? ? ? 
PRD_000705 H23 H23 H 0 1 N N N 65.413 52.468 25.067 -0.577 1.325  1.846  TYR 3 HD1  polymer     1 1 75  ? ? ? 
PRD_000705 H24 H24 H 0 1 N N N 66.514 51.103 28.995 -3.673 -1.187 3.362  TYR 3 HD2  polymer     1 1 76  ? ? ? 
PRD_000705 H25 H25 H 0 1 N N N 63.064 51.791 25.457 1.119  -0.192 2.785  TYR 3 HE1  polymer     1 1 77  ? ? ? 
PRD_000705 H26 H26 H 0 1 N N N 64.158 50.448 29.412 -1.983 -2.708 4.305  TYR 3 HE2  polymer     1 1 78  ? ? ? 
PRD_000705 H27 H27 H 0 1 N N N 62.076 50.333 28.569 0.875  -2.172 5.023  TYR 3 HH   polymer     1 1 79  ? ? ? 
PRD_000705 H28 H28 H 0 1 N N N 69.438 48.224 27.557 -6.054 0.981  1.434  TYR 4 H    polymer     1 1 80  ? ? ? 
PRD_000705 H29 H29 H 0 1 N N N 69.417 49.099 24.693 -6.966 2.372  -0.966 TYR 4 HA   polymer     1 1 81  ? ? ? 
PRD_000705 H30 H30 H 0 1 N N N 71.640 48.260 26.582 -8.361 1.658  1.652  TYR 4 HB2  polymer     1 1 82  ? ? ? 
PRD_000705 H31 H31 H 0 1 N N N 71.699 47.651 24.893 -9.159 2.426  0.259  TYR 4 HB3  polymer     1 1 83  ? ? ? 
PRD_000705 H32 H32 H 0 1 N N N 70.349 51.024 25.628 -7.605 -0.645 1.536  TYR 4 HD1  polymer     1 1 84  ? ? ? 
PRD_000705 H33 H33 H 0 1 N N N 73.847 48.830 24.460 -9.527 1.196  -1.797 TYR 4 HD2  polymer     1 1 85  ? ? ? 
PRD_000705 H34 H34 H 0 1 N N N 71.412 53.128 24.899 -7.916 -2.856 0.500  TYR 4 HE1  polymer     1 1 86  ? ? ? 
PRD_000705 H35 H35 H 0 1 N N N 74.932 50.944 23.753 -9.842 -1.011 -2.840 TYR 4 HE2  polymer     1 1 87  ? ? ? 
PRD_000705 H36 H36 H 0 1 N N N 74.677 53.216 23.560 -9.898 -3.726 -1.575 TYR 4 HH   polymer     1 1 88  ? ? ? 
PRD_000705 H37 H37 H 0 1 N Y N 67.825 46.016 24.769 -7.639 5.576  0.686  TYR 4 HXT  polymer     1 1 89  ? ? ? 
PRD_000705 H38 H38 H 0 0 N N N 55.168 53.764 22.765 14.367 3.802  0.086  AHY 5 H101 non-polymer 2 2 90  ? ? ? 
PRD_000705 H39 H39 H 0 0 N N N 56.255 52.937 21.598 13.945 5.530  0.140  AHY 5 H102 non-polymer 2 2 91  ? ? ? 
PRD_000705 H40 H40 H 0 0 N N N 56.413 52.613 23.358 13.665 4.501  1.565  AHY 5 H103 non-polymer 2 2 92  ? ? ? 
PRD_000705 H41 H41 H 0 0 N N N 56.945 55.295 21.971 11.547 4.938  0.353  AHY 5 H9C1 non-polymer 2 2 93  ? ? ? 
PRD_000705 H42 H42 H 0 0 N N N 57.103 54.971 23.731 12.249 4.239  -1.126 AHY 5 H9C2 non-polymer 2 2 94  ? ? ? 
PRD_000705 H43 H43 H 0 0 N N N 59.327 54.964 22.766 12.562 2.076  0.045  AHY 5 H8C1 non-polymer 2 2 95  ? ? ? 
PRD_000705 H44 H44 H 0 0 N N N 58.903 53.269 23.182 11.860 2.774  1.524  AHY 5 H8C2 non-polymer 2 2 96  ? ? ? 
PRD_000705 H45 H45 H 0 0 N N N 58.672 52.630 20.924 9.741  3.211  0.311  AHY 5 H7C1 non-polymer 2 2 97  ? ? ? 
PRD_000705 H46 H46 H 0 0 N N N 58.379 54.314 20.370 10.443 2.513  -1.168 AHY 5 H7C2 non-polymer 2 2 98  ? ? ? 
PRD_000705 H47 H47 H 0 0 N N N 60.765 54.892 20.878 10.756 0.349  0.003  AHY 5 H6C1 non-polymer 2 2 99  ? ? ? 
PRD_000705 H48 H48 H 0 0 N N N 61.055 53.203 21.417 10.054 1.048  1.482  AHY 5 H6C2 non-polymer 2 2 100 ? ? ? 
PRD_000705 H49 H49 H 0 0 N N N 60.574 52.342 19.177 7.935  1.485  0.270  AHY 5 H5C1 non-polymer 2 2 101 ? ? ? 
PRD_000705 H50 H50 H 0 0 N N N 60.064 53.969 18.614 8.637  0.786  -1.209 AHY 5 H5C2 non-polymer 2 2 102 ? ? ? 
PRD_000705 H51 H51 H 0 0 N N N 62.286 54.820 18.768 8.950  -1.377 -0.038 AHY 5 H4C1 non-polymer 2 2 103 ? ? ? 
PRD_000705 H52 H52 H 0 0 N N N 62.852 53.372 19.667 8.248  -0.678 1.441  AHY 5 H4C2 non-polymer 2 2 104 ? ? ? 
PRD_000705 H53 H53 H 0 1 N N N 62.406 51.964 17.610 6.145  -0.192 0.155  AHY 5 H3   non-polymer 2 2 105 ? ? ? 
PRD_000705 H54 H54 H 0 0 N N N 62.021 53.183 15.550 7.089  -0.152 -2.032 AHY 5 H3N1 non-polymer 2 2 106 ? ? ? 
PRD_000705 H55 H55 H 0 0 N N N 60.786 53.487 16.575 7.492  -1.763 -1.946 AHY 5 H3N2 non-polymer 2 2 107 ? ? ? 
PRD_000705 H56 H56 H 0 1 N N N 64.785 52.042 16.035 7.496  -3.445 -0.852 AHY 5 H2O  non-polymer 2 2 108 ? ? ? 
PRD_000705 H57 H57 H 0 1 N N N 64.207 54.445 17.347 6.287  -2.237 1.494  AHY 5 H2   non-polymer 2 2 109 ? ? ? 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
PRD_000705 N1  C1  SING N N 1   
PRD_000705 N1  H1  SING N N 2   
PRD_000705 C1  C2  SING N N 3   
PRD_000705 C1  C3  SING N N 4   
PRD_000705 C1  H2  SING N N 5   
PRD_000705 C2  O1  DOUB N N 6   
PRD_000705 C3  H3  SING N N 7   
PRD_000705 C3  H4  SING N N 8   
PRD_000705 C3  H5  SING N N 9   
PRD_000705 N2  C4  SING N N 10  
PRD_000705 N2  C5  SING N N 11  
PRD_000705 C4  H6  SING N N 12  
PRD_000705 C4  H7  SING N N 13  
PRD_000705 C4  H8  SING N N 14  
PRD_000705 C5  C6  SING N N 15  
PRD_000705 C5  C10 SING N N 16  
PRD_000705 C5  H9  SING N N 17  
PRD_000705 C6  C7  SING N N 18  
PRD_000705 C6  H10 SING N N 19  
PRD_000705 C6  H11 SING N N 20  
PRD_000705 C7  C8  SING N N 21  
PRD_000705 C7  C9  SING N N 22  
PRD_000705 C7  H12 SING N N 23  
PRD_000705 C8  H13 SING N N 24  
PRD_000705 C8  H14 SING N N 25  
PRD_000705 C8  H15 SING N N 26  
PRD_000705 C9  H16 SING N N 27  
PRD_000705 C9  H17 SING N N 28  
PRD_000705 C9  H18 SING N N 29  
PRD_000705 C10 O2  DOUB N N 30  
PRD_000705 N3  C11 SING N N 31  
PRD_000705 N3  H19 SING N N 32  
PRD_000705 C11 C12 SING N N 33  
PRD_000705 C11 C13 SING N N 34  
PRD_000705 C11 H20 SING N N 35  
PRD_000705 C12 O3  DOUB N N 36  
PRD_000705 C13 C14 SING N N 37  
PRD_000705 C13 H21 SING N N 38  
PRD_000705 C13 H22 SING N N 39  
PRD_000705 C14 C15 DOUB Y N 40  
PRD_000705 C14 C16 SING Y N 41  
PRD_000705 C15 C17 SING Y N 42  
PRD_000705 C15 H23 SING N N 43  
PRD_000705 C16 C18 DOUB Y N 44  
PRD_000705 C16 H24 SING N N 45  
PRD_000705 C17 C19 DOUB Y N 46  
PRD_000705 C17 H25 SING N N 47  
PRD_000705 C18 C19 SING Y N 48  
PRD_000705 C18 H26 SING N N 49  
PRD_000705 C19 O4  SING N N 50  
PRD_000705 O4  H27 SING N N 51  
PRD_000705 N4  C20 SING N N 52  
PRD_000705 N4  H28 SING N N 53  
PRD_000705 C20 C21 SING N N 54  
PRD_000705 C20 C22 SING N N 55  
PRD_000705 C20 H29 SING N N 56  
PRD_000705 C21 O5  DOUB N N 57  
PRD_000705 C21 O7  SING N N 58  
PRD_000705 C22 C23 SING N N 59  
PRD_000705 C22 H30 SING N N 60  
PRD_000705 C22 H31 SING N N 61  
PRD_000705 C23 C24 DOUB Y N 62  
PRD_000705 C23 C25 SING Y N 63  
PRD_000705 C24 C26 SING Y N 64  
PRD_000705 C24 H32 SING N N 65  
PRD_000705 C25 C27 DOUB Y N 66  
PRD_000705 C25 H33 SING N N 67  
PRD_000705 C26 C28 DOUB Y N 68  
PRD_000705 C26 H34 SING N N 69  
PRD_000705 C27 C28 SING Y N 70  
PRD_000705 C27 H35 SING N N 71  
PRD_000705 C28 O6  SING N N 72  
PRD_000705 O6  H36 SING N N 73  
PRD_000705 O7  H37 SING N N 74  
PRD_000705 C29 C30 SING N N 75  
PRD_000705 C29 H38 SING N N 76  
PRD_000705 C29 H39 SING N N 77  
PRD_000705 C29 H40 SING N N 78  
PRD_000705 C30 C31 SING N N 79  
PRD_000705 C30 H41 SING N N 80  
PRD_000705 C30 H42 SING N N 81  
PRD_000705 C31 C32 SING N N 82  
PRD_000705 C31 H43 SING N N 83  
PRD_000705 C31 H44 SING N N 84  
PRD_000705 C32 C33 SING N N 85  
PRD_000705 C32 H45 SING N N 86  
PRD_000705 C32 H46 SING N N 87  
PRD_000705 C33 C34 SING N N 88  
PRD_000705 C33 H47 SING N N 89  
PRD_000705 C33 H48 SING N N 90  
PRD_000705 C34 C35 SING N N 91  
PRD_000705 C34 H49 SING N N 92  
PRD_000705 C34 H50 SING N N 93  
PRD_000705 C35 C36 SING N N 94  
PRD_000705 C35 H51 SING N N 95  
PRD_000705 C35 H52 SING N N 96  
PRD_000705 C36 H53 SING N N 97  
PRD_000705 C36 N5  SING N N 98  
PRD_000705 C36 C37 SING N N 99  
PRD_000705 N5  H54 SING N N 100 
PRD_000705 N5  H55 SING N N 101 
PRD_000705 C37 H57 SING N N 102 
PRD_000705 C37 O8  SING N N 103 
PRD_000705 C37 C38 SING N N 104 
PRD_000705 O8  H56 SING N N 105 
PRD_000705 C38 O9  DOUB N N 106 
PRD_000705 C2  N2  SING N N 107 
PRD_000705 C10 N3  SING N N 108 
PRD_000705 N1  C38 SING N N 109 
PRD_000705 C12 N4  SING N N 110 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
PRD_000705 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)N(C)C(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(O)cc1)Cc2ccc(O)cc2)CC(C)C)C)C(O)C(N)CCCCCCC"                                                                                                                                                                        
PRD_000705 InChI            InChI                1.03  "InChI=1S/C38H57N5O9/c1-6-7-8-9-10-11-29(39)33(46)36(49)40-24(4)37(50)43(5)32(20-23(2)3)35(48)41-30(21-25-12-16-27(44)17-13-25)34(47)42-31(38(51)52)22-26-14-18-28(45)19-15-26/h12-19,23-24,29-33,44-46H,6-11,20-22,39H2,1-5H3,(H,40,49)(H,41,48)(H,42,47)(H,51,52)" 
PRD_000705 InChIKey         InChI                1.03  BQGPJXHWGIKJKY-UHFFFAOYSA-N                                                                                                                                                                                                                                          
PRD_000705 SMILES_CANONICAL CACTVS               3.370 "CCCCCCC[C@@H](N)[C@H](O)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O"                                                                                                                                           
PRD_000705 SMILES           CACTVS               3.370 "CCCCCCC[CH](N)[CH](O)C(=O)N[CH](C)C(=O)N(C)[CH](CC(C)C)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O"                                                                                                                                                      
PRD_000705 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCC[C@H]([C@H](C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)O)N"                                                                                                                                            
PRD_000705 SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCCCCC(C(C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(Cc2ccc(cc2)O)C(=O)O)O)N"                                                                                                                                                                        
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PRD_000705 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2R,3R)-3-amino-2-hydroxydecanoyl]-L-alanyl-N-methyl-L-leucyl-L-tyrosyl-L-tyrosine"                                                                                                                   
PRD_000705 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-3-azanyl-2-oxidanyl-decanoyl]amino]propanoyl]-methyl-amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid" 
# 
